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SCI-505: Rework of van-der-Waals interaction models in DFT #160

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SCI-505: Rework of van-der-Waals interaction models in DFT #160

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42c1268
Merge branch 'dev' into epic/SCI-470
timurbazhirov Nov 26, 2020
11d98b2
Merge branch 'dev' into epic/SCI-470
timurbazhirov Nov 26, 2020
e918d62
Merge branch 'feature/SOF-4119-TB' into epic/SCI-470
timurbazhirov Nov 26, 2020
0b0189b
Merge branch 'dev' into epic/SCI-470
timurbazhirov Dec 4, 2020
7a90385
Add empirical dispersion to atomistic category
azech-hqs Dec 4, 2020
c4f2591
Add list of DFT dispersion models with literature references
azech-hqs Dec 6, 2020
de1c455
Add explanation for model name abbreviations
azech-hqs Dec 6, 2020
e217018
Add XDM dispersion model + tests
azech-hqs Dec 16, 2020
4f8702a
re-classify XDM into QM category
azech-hqs Dec 22, 2020
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18 changes: 18 additions & 0 deletions schema/models_directory/pb/at.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
{
"$schema": "http://json-schema.org/draft-04/schema#",
"allOf": [
{
"$ref": "../pb.json"
}
],
"properties": {
"tier2": {
"enum": [
{
"name": "atomistic",
"slug": "at"
}
]
}
}
}
18 changes: 18 additions & 0 deletions schema/models_directory/pb/at/disp.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
{
"$schema": "http://json-schema.org/draft-04/schema#",
"allOf": [
{
"$ref": "../at.json"
}
],
"properties": {
"tier3": {
"enum": [
{
"name": "atomistic dispersion model",
"slug": "disp"
}
]
}
}
}
52 changes: 52 additions & 0 deletions schema/models_directory/pb/at/disp/dft_d.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,52 @@
{
"schemaId": "models-directory-at-disp-dft-d",
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "Grimme-type empirical dispersion model for DFT (DFT-D)",
"allOf": [
{
"$ref": "../disp.json"
}
],
"properties": {
"type": {
"enum": [
{
"name": "Empirical dispersion DFT-D",
"slug": "empirical-dft-d"
}
]
},
"subtype": {
"enum": [
{
"name": "DFT-D2",
"slug": "dft-d2"
},
{
"name": "DFT-CHG",
"slug": "dft-chg"
},
{
"name": "DFT-D3(0)",
"slug": "dft-d3-0"
},
{
"name": "DFT-D3(BJ)",
"slug": "dft-d3-bj"
},
{
"name": "DFT-D3(CSO)",
"slug": "dft-d3-cso"
},
{
"name": "DFT-D3M(BJ)",
"slug": "dft-d3-bj-m"
},
{
"name": "DFT-D3(op)",
"slug": "dft-d3-op"
}
]
}
}
}